(5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C20H19N3O3S — CID 129283232

IUPAC(5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CC[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/C20H19N3O3S/c21-27(25,26)13-6-8-14-12(9-13)5-7-17(20(14)24)19-16-4-2-1-3-15(16)18-10-22-11-23(18)19/h1-4,6,8-11,17,19-20,24H,5,7H2,(H2,21,25,26)/t17-,19+,20+/m0/s1
InChIKeyVRRCAKZFPMMZKW-DFQSSKMNSA-N
MW381.46 g/mol
LogP2.40
Rot. Bonds2

About (5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

(5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 129283232) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound Name(5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID129283232
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CC[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/C20H19N3O3S/c21-27(25,26)13-6-8-14-12(9-13)5-7-17(20(14)24)19-16-4-2-1-3-15(16)18-10-22-11-23(18)19/h1-4,6,8-11,17,19-20,24H,5,7H2,(H2,21,25,26)/t17-,19+,20+/m0/s1
InChIKeyVRRCAKZFPMMZKW-DFQSSKMNSA-N
XLogP2.40
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of (5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 129283232) is (5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for (5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for (5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is NS(=O)(=O)c1ccc2c(c1)CC[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O.
What is the InChIKey of (5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is VRRCAKZFPMMZKW-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H19N3O3S/c21-27(25,26)13-6-8-14-12(9-13)5-7-17(20(14)24)19-16-4-2-1-3-15(16)18-10-22-11-23(18)19/h1-4,6,8-11,17,19-20,24H,5,7H2,(H2,21,25,26)/t17-,19+,20+/m0/s1.
What are the key properties of (5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
(5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 381.46 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 129283232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).